[Pw_forum] Issues running QHA examples

[Ajey Venkataraman]

Dear all,

I'm a new user of QE. I wish to use the QHA code to obtain Free energy for
Ni as a function of volume and temperature. I compiled the latest release
of QE successfully, without any errors. But when I tried to run example
files (Al) in the QHA folder, I got the following output:

"

****** input tetrahedra for BZ-integration ******

   4   1  12

  0.000000  0.000000  0.000000

  0.500000  0.500000  0.500000

  0.500000  0.000000  0.000000

  0.500000  0.500000  0.000000

****** input tetrahedra for BZ-integration ******

********************** generate_tetra *********************

  NT0=           1  NTETMX=        1728

    0.0000   0.5000   0.5000   0.5000

    0.0000   0.5000   0.0000   0.5000

    0.0000   0.5000   0.0000   0.0000

    1.0000   1.0000   1.0000   1.0000

  volume of tetrahedron =  0.02083

  total volume of BZ is =   0.0208  omg48=  96.0000

****************** end of generate_tetra ******************

 Recalculating omega(q) from C(R)

./run_Phonon_DOS.sh: line 189:
/scratch/conte/v/venkata3/espresso-5.1/QHA/bin/Partial_phonon_DOS.x: No
such file or directory

 natoms==           4

 irec====         168

  0.75000000000000000

 Al1 Al2

 nstep====         446

153.7215153.7215153.7223

145.6765155.2405155.2451

153.6642153.6642153.6645

150.1399150.1485157.9149

137.3023159.5947159.6110

145.7365155.1528155.1576

141.9176153.1774160.8602

153.4544153.4545153.4553

150.1386150.1470157.7811

147.2314147.2462162.6442

128.6174158.9711166.1367

 E_min=   0.0000000000000000         E_max=   319.81650000000002

 nstep====         446

****** input tetrahedra for BZ-integration ******

   4   1  12

  0.000000  0.000000  0.000000

  0.500000  0.500000  0.500000

  0.500000  0.000000  0.000000

  0.500000  0.500000  0.000000

****** input tetrahedra for BZ-integration ******

********************** generate_tetra *********************

  NT0=           1  NTETMX=        1728

    0.0000   0.5000   0.5000   0.5000

    0.0000   0.5000   0.0000   0.5000

    0.0000   0.5000   0.0000   0.0000

    1.0000   1.0000   1.0000   1.0000

  volume of tetrahedron =  0.02083

  total volume of BZ is =   0.0208  omg48=  96.0000

****************** end of generate_tetra ******************

At line 16 of file Partial_pdos.f (unit = 12, file = 'partial_pdos.in')

Fortran runtime error: End of file

cp: cannot stat `PHDOS.out': No such file or directory

At line 58 of file Atom_projected_properties.f90 (unit = 9, file =
'projected.DOS')

Fortran runtime error: End of file

At line 71 of file Mean_square_displacement.f90 (unit = 1, file =
'projected_DOS.Al1')

Fortran runtime error: End of file

mv: cannot stat `Displacements': No such file or directory

At line 58 of file Atom_projected_properties.f90 (unit = 9, file =
'projected.DOS')

Fortran runtime error: End of file

At line 71 of file Mean_square_displacement.f90 (unit = 1, file =
'projected_DOS.Al2')

Fortran runtime error: End of file

mv: cannot stat `Displacements': No such file or directory

At line 58 of file Atom_projected_properties.f90 (unit = 9, file =
'projected.DOS')

Fortran runtime error: End of file

At line 71 of file Mean_square_displacement.f90 (unit = 1, file =
'projected_DOS.Al3')

Fortran runtime error: End of file

mv: cannot stat `Displacements': No such file or directory

At line 58 of file Atom_projected_properties.f90 (unit = 9, file =
'projected.DOS')

Fortran runtime error: End of file

At line 71 of file Mean_square_displacement.f90 (unit = 1, file =
'projected_DOS.Al4')

Fortran runtime error: End of file

mv: cannot stat `Displacements': No such file or directory

At line 53 of file Debye.f90 (unit = 9, file = 'T_Debye.in')

Fortran runtime error: Bad integer for item 1 in list input

At line 92 of file F_QHA.f90 (unit = 1, file = 'PHDOS.out')

Fortran runtime error: End of file

Phonon DOS and Quasiharmonic calculations have finished.

Now you can analyse these data using Gnuplot or xmgrace

Enjoy!

"
I see that the problem starts with inability to find Partial_phonon_DOS.x.
I just don't have that in my bin directory. Could someone please let me
know what I'm doing wrong here?

Thanks,
-- 
AJEY VENKATARAMAN
Graduate student
Purdue University
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